X9J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N33 | N32 | sing | 1.40Å | 1.39Å | Aromatic |
N33 | C34 | doub | 1.31Å | 1.30Å | Aromatic |
C35 | N32 | sing | 1.46Å | 1.47Å | |
N32 | C31 | sing | 1.35Å | 1.35Å | Aromatic |
C34 | C30 | sing | 1.41Å | 1.41Å | Aromatic |
C31 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
C30 | C28 | sing | 1.48Å | 1.46Å | |
N27 | C28 | doub | 1.31Å | 1.35Å | Aromatic |
N27 | C26 | sing | 1.35Å | 1.37Å | Aromatic |
C28 | N29 | sing | 1.37Å | 1.31Å | Aromatic |
N29 | C25 | sing | 1.38Å | 1.36Å | Aromatic |
C26 | N24 | doub | 1.33Å | 1.31Å | Aromatic |
C26 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
N24 | C23 | sing | 1.32Å | 1.32Å | Aromatic |
C25 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
C21 | C3 | sing | 1.48Å | 1.48Å | |
C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
F20 | C5 | sing | 1.35Å | 1.34Å | |
C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | C8 | sing | 1.51Å | 1.53Å | |
C8 | N1 | sing | 1.47Å | 1.47Å | |
N1 | C9 | sing | 1.35Å | 1.36Å | |
C9 | O11 | doub | 1.21Å | 1.22Å | |
C9 | C10 | sing | 1.48Å | 1.49Å | |
C10 | N12 | doub | 1.32Å | 1.33Å | Aromatic |
C10 | O15 | sing | 1.34Å | 1.35Å | Aromatic |
N12 | C13 | sing | 1.34Å | 1.36Å | Aromatic |
O15 | N14 | sing | 1.21Å | 1.23Å | Aromatic |
C18 | C16 | sing | 1.53Å | 1.54Å | |
C13 | N14 | doub | 1.30Å | 1.31Å | Aromatic |
C13 | C16 | sing | 1.51Å | 1.52Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C16 | C19 | sing | 1.53Å | 1.53Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C19 | H5 | sing | 1.09Å | 1.10Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C19 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.08Å | 1.08Å | |
N29 | H9 | sing | 0.97Å | 1.00Å | |
C31 | H10 | sing | 1.08Å | 1.08Å | |
C34 | H11 | sing | 1.08Å | 1.08Å | |
C35 | H12 | sing | 1.09Å | 1.10Å | |
C35 | H13 | sing | 1.09Å | 1.10Å | |
C35 | H14 | sing | 1.09Å | 1.10Å | |
N1 | H15 | sing | 0.97Å | 1.00Å | |
C4 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N32 | N33 | C34 | 109.8° | 108.9° |
N33 | N32 | C35 | 125.4° | 125.8° |
N33 | N32 | C31 | 108.8° | 108.4° |
N33 | C34 | C30 | 106.6° | 108.1° |
N33 | C34 | H11 | 126.7° | 126.0° |
C35 | N32 | C31 | 125.9° | 125.8° |
N32 | C35 | H12 | 109.5° | 109.5° |
N32 | C35 | H13 | 109.5° | 109.5° |
N32 | C35 | H14 | 109.5° | 109.5° |
N32 | C31 | C30 | 106.1° | 107.5° |
N32 | C31 | H10 | 126.9° | 126.3° |
C34 | C30 | C31 | 108.8° | 107.2° |
C34 | C30 | C28 | 125.2° | 126.4° |
C30 | C34 | H11 | 126.7° | 125.9° |
C31 | C30 | C28 | 126.0° | 126.4° |
C30 | C31 | H10 | 126.9° | 126.3° |
C30 | C28 | N27 | 123.5° | 125.2° |
C30 | C28 | N29 | 125.8° | 125.2° |
C28 | N27 | C26 | 106.9° | 109.8° |
N27 | C28 | N29 | 110.7° | 109.7° |
N27 | C26 | N24 | 132.2° | 133.1° |
N27 | C26 | C25 | 106.8° | 107.0° |
C28 | N29 | C25 | 109.5° | 107.1° |
C28 | N29 | H9 | 125.2° | 126.4° |
N29 | C25 | C26 | 106.0° | 106.4° |
N29 | C25 | C21 | 135.3° | 134.3° |
C25 | N29 | H9 | 125.3° | 126.5° |
N24 | C26 | C25 | 121.0° | 119.9° |
C26 | N24 | C23 | 121.6° | 121.8° |
C26 | C25 | C21 | 118.7° | 119.3° |
N24 | C23 | C22 | 122.4° | 121.6° |
N24 | C23 | H23 | 118.8° | 119.2° |
C25 | C21 | C22 | 117.5° | 118.0° |
C25 | C21 | C3 | 122.8° | 121.0° |
C23 | C22 | C21 | 118.7° | 119.3° |
C23 | C22 | H8 | 120.6° | 120.4° |
C22 | C23 | H23 | 118.8° | 119.3° |
C22 | C21 | C3 | 119.5° | 121.0° |
C21 | C22 | H8 | 120.7° | 120.3° |
C21 | C3 | C4 | 120.2° | 120.1° |
C21 | C3 | C2 | 120.7° | 120.1° |
C3 | C4 | C5 | 119.5° | 119.9° |
C4 | C3 | C2 | 118.8° | 119.7° |
C3 | C4 | H16 | 120.2° | 120.0° |
C4 | C5 | F20 | 117.8° | 120.0° |
C4 | C5 | C6 | 122.0° | 120.1° |
C5 | C4 | H16 | 120.3° | 120.1° |
C3 | C2 | C7 | 120.9° | 119.9° |
C3 | C2 | H1 | 119.5° | 120.0° |
F20 | C5 | C6 | 120.2° | 120.0° |
C5 | C6 | C7 | 118.8° | 120.2° |
C5 | C6 | C8 | 117.9° | 119.8° |
C2 | C7 | C6 | 119.9° | 120.2° |
C7 | C2 | H1 | 119.6° | 120.0° |
C2 | C7 | H2 | 120.0° | 119.9° |
C7 | C6 | C8 | 123.3° | 119.9° |
C6 | C7 | H2 | 120.0° | 119.9° |
C6 | C8 | N1 | 114.9° | 109.5° |
C6 | C8 | H3 | 108.1° | 109.5° |
C6 | C8 | H4 | 108.1° | 109.4° |
C8 | N1 | C9 | 123.4° | 120.0° |
N1 | C8 | H3 | 108.1° | 109.5° |
N1 | C8 | H4 | 108.1° | 109.4° |
C8 | N1 | H15 | 118.3° | 120.0° |
N1 | C9 | O11 | 121.1° | 120.0° |
N1 | C9 | C10 | 119.0° | 120.0° |
C9 | N1 | H15 | 118.3° | 120.0° |
O11 | C9 | C10 | 119.8° | 120.0° |
C9 | C10 | N12 | 127.1° | 126.7° |
C9 | C10 | O15 | 126.0° | 126.6° |
N12 | C10 | O15 | 106.3° | 106.7° |
C10 | N12 | C13 | 106.7° | 105.7° |
C10 | O15 | N14 | 109.2° | 109.7° |
N12 | C13 | N14 | 105.9° | 107.6° |
N12 | C13 | C16 | 126.6° | 126.2° |
O15 | N14 | C13 | 111.6° | 110.4° |
C18 | C16 | C13 | 110.7° | 109.4° |
C18 | C16 | C17 | 108.0° | 109.4° |
C18 | C16 | C19 | 107.6° | 109.5° |
C16 | C18 | H20 | 109.5° | 109.5° |
C16 | C18 | H21 | 109.5° | 109.4° |
C16 | C18 | H22 | 109.5° | 109.5° |
N14 | C13 | C16 | 127.4° | 126.2° |
C13 | C16 | C17 | 110.7° | 109.5° |
C13 | C16 | C19 | 112.3° | 109.5° |
C17 | C16 | C19 | 107.4° | 109.5° |
C16 | C17 | H17 | 109.5° | 109.5° |
C16 | C17 | H18 | 109.5° | 109.5° |
C16 | C17 | H19 | 109.5° | 109.5° |
C16 | C19 | H5 | 109.5° | 109.5° |
C16 | C19 | H6 | 109.5° | 109.4° |
C16 | C19 | H7 | 109.5° | 109.4° |
H3 | C8 | H4 | 109.5° | 109.4° |
H5 | C19 | H6 | 109.5° | 109.5° |
H5 | C19 | H7 | 109.5° | 109.5° |
H6 | C19 | H7 | 109.5° | 109.5° |
H12 | C35 | H13 | 109.5° | 109.5° |
H12 | C35 | H14 | 109.4° | 109.5° |
H13 | C35 | H14 | 109.5° | 109.5° |
H17 | C17 | H18 | 109.5° | 109.5° |
H17 | C17 | H19 | 109.4° | 109.4° |
H18 | C17 | H19 | 109.4° | 109.4° |
H20 | C18 | H21 | 109.5° | 109.4° |
H20 | C18 | H22 | 109.5° | 109.5° |
H21 | C18 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N33 | N32 | C35 | C31 | 178.5° | 179.9° |
N32 | N33 | C34 | C30 | 0.9° | 0.1° |
N33 | N32 | C31 | C30 | 1.5° | 0.1° |
N33 | N32 | C31 | H10 | 178.5° | 179.9° |
N32 | N33 | C34 | H11 | 179.0° | 179.8° |
N33 | N32 | C35 | H12 | 0.0° | 89.8° |
N33 | N32 | C35 | H13 | 120.0° | 30.2° |
N33 | N32 | C35 | H14 | 120.0° | 150.2° |
C34 | N33 | N32 | C35 | 179.7° | 179.9° |
C34 | N33 | N32 | C31 | 1.6° | 0.0° |
N33 | C34 | C30 | H11 | 180.0° | 180.0° |
N33 | C34 | C30 | C31 | 0.0° | 0.2° |
N33 | C34 | C30 | C28 | 178.7° | 180.0° |
C35 | N32 | C31 | C30 | 179.8° | 180.0° |
C35 | N32 | C31 | H10 | 0.2° | 0.0° |
N32 | C35 | H12 | H13 | 120.0° | 120.0° |
N32 | C35 | H12 | H14 | 120.0° | 120.0° |
N32 | C35 | H13 | H14 | 120.0° | 120.0° |
N32 | C31 | C30 | C34 | 0.9° | 0.2° |
N32 | C31 | C30 | H10 | 180.0° | 180.0° |
N32 | C31 | C30 | C28 | 179.6° | 180.0° |
C31 | N32 | C35 | H12 | 178.5° | 90.0° |
C31 | N32 | C35 | H13 | 58.5° | 150.0° |
C31 | N32 | C35 | H14 | 61.5° | 30.0° |
C34 | C30 | C31 | C28 | 178.7° | 179.8° |
C34 | C30 | C28 | N27 | 5.8° | 179.7° |
C34 | C30 | C28 | N29 | 175.6° | 0.1° |
C34 | C30 | C31 | H10 | 179.1° | 179.8° |
C31 | C30 | C28 | N27 | 175.7° | 0.0° |
C31 | C30 | C28 | N29 | 2.9° | 179.7° |
C31 | C30 | C34 | H11 | 180.0° | 179.7° |
C30 | C28 | N27 | N29 | 178.8° | 179.7° |
C30 | C28 | N27 | C26 | 179.3° | 180.0° |
C30 | C28 | N29 | C25 | 178.7° | 179.9° |
C30 | C28 | N29 | H9 | 1.3° | 0.6° |
C28 | C30 | C31 | H10 | 0.4° | 0.0° |
C28 | C30 | C34 | H11 | 1.3° | 0.0° |
N27 | C28 | N29 | C25 | 2.6° | 0.2° |
C28 | N27 | C26 | N24 | 177.4° | 180.0° |
C28 | N27 | C26 | C25 | 0.6° | 0.2° |
N27 | C28 | N29 | H9 | 177.4° | 179.7° |
C26 | N27 | C28 | N29 | 1.9° | 0.3° |
N27 | C26 | C25 | N29 | 0.9° | 0.1° |
N27 | C26 | N24 | C25 | 177.7° | 179.8° |
N27 | C26 | N24 | C23 | 179.2° | 180.0° |
N27 | C26 | C25 | C21 | 179.3° | 179.7° |
C28 | N29 | C25 | H9 | 180.0° | 179.4° |
C28 | N29 | C25 | C26 | 2.1° | 0.1° |
C28 | N29 | C25 | C21 | 179.9° | 179.4° |
N29 | C25 | C26 | N24 | 179.1° | 179.9° |
N29 | C25 | C26 | C21 | 178.4° | 179.6° |
N29 | C25 | C21 | C22 | 178.3° | 180.0° |
N29 | C25 | C21 | C3 | 7.0° | 0.3° |
N24 | C26 | C25 | C21 | 2.5° | 0.5° |
C26 | N24 | C23 | C22 | 1.7° | 0.1° |
C26 | N24 | C23 | H23 | 178.3° | 180.0° |
C25 | C26 | N24 | C23 | 3.1° | 0.2° |
C26 | C25 | C21 | C22 | 0.5° | 0.6° |
C26 | C25 | C21 | C3 | 175.2° | 179.7° |
C26 | C25 | N29 | H9 | 177.9° | 179.5° |
N24 | C23 | C22 | H23 | 180.0° | 179.9° |
N24 | C23 | C22 | C21 | 0.3° | 0.0° |
N24 | C23 | C22 | H8 | 179.7° | 179.9° |
C25 | C21 | C22 | C23 | 0.8° | 0.3° |
C25 | C21 | C22 | C3 | 174.9° | 179.7° |
C25 | C21 | C3 | C4 | 31.4° | 50.2° |
C25 | C21 | C3 | C2 | 142.6° | 129.7° |
C25 | C21 | C22 | H8 | 179.2° | 179.7° |
C21 | C25 | N29 | H9 | 0.2° | 0.1° |
C23 | C22 | C21 | H8 | 180.0° | 180.0° |
C23 | C22 | C21 | C3 | 174.1° | 180.0° |
C22 | C21 | C3 | C4 | 154.0° | 130.1° |
C22 | C21 | C3 | C2 | 32.0° | 50.0° |
C21 | C22 | C23 | H23 | 179.7° | 180.0° |
C21 | C3 | C4 | C2 | 174.1° | 179.9° |
C21 | C3 | C4 | C5 | 176.5° | 180.0° |
C21 | C3 | C2 | C7 | 176.9° | 180.0° |
C21 | C3 | C2 | H1 | 3.1° | 0.2° |
C3 | C21 | C22 | H8 | 6.0° | 0.0° |
C21 | C3 | C4 | H16 | 3.5° | 0.1° |
C3 | C4 | C5 | H16 | 180.0° | 179.9° |
C3 | C4 | C5 | F20 | 179.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.8° | 0.2° |
C4 | C3 | C2 | C7 | 2.8° | 0.1° |
C4 | C3 | C2 | H1 | 177.2° | 179.7° |
C5 | C4 | C3 | C2 | 2.4° | 0.1° |
C4 | C5 | F20 | C6 | 178.3° | 179.7° |
C4 | C5 | C6 | C7 | 3.6° | 0.5° |
C4 | C5 | C6 | C8 | 178.8° | 180.0° |
C3 | C2 | C7 | H1 | 180.0° | 179.8° |
C3 | C2 | C7 | C6 | 0.0° | 0.2° |
C3 | C2 | C7 | H2 | 180.0° | 179.8° |
C2 | C3 | C4 | H16 | 177.6° | 180.0° |
F20 | C5 | C6 | C7 | 178.2° | 179.8° |
F20 | C5 | C6 | C8 | 0.7° | 0.3° |
F20 | C5 | C4 | H16 | 1.0° | 0.0° |
C5 | C6 | C7 | C2 | 3.2° | 0.5° |
C5 | C6 | C7 | C8 | 177.4° | 179.5° |
C5 | C6 | C8 | N1 | 178.5° | 80.0° |
C5 | C6 | C7 | H2 | 176.8° | 179.5° |
C5 | C6 | C8 | H3 | 57.7° | 40.1° |
C5 | C6 | C8 | H4 | 60.7° | 160.0° |
C6 | C5 | C4 | H16 | 179.2° | 179.7° |
C2 | C7 | C6 | H2 | 180.0° | 180.0° |
C2 | C7 | C6 | C8 | 179.4° | 180.0° |
C7 | C6 | C8 | N1 | 4.1° | 99.5° |
C6 | C7 | C2 | H1 | 180.0° | 180.0° |
C7 | C6 | C8 | H3 | 124.9° | 140.4° |
C7 | C6 | C8 | H4 | 116.7° | 20.4° |
C6 | C8 | N1 | H3 | 120.8° | 120.1° |
C6 | C8 | N1 | H4 | 120.8° | 120.0° |
C6 | C8 | N1 | C9 | 75.5° | 180.0° |
C8 | C6 | C7 | H2 | 0.5° | 0.0° |
C6 | C8 | H3 | H4 | 117.6° | 120.0° |
C6 | C8 | N1 | H15 | 104.5° | 0.1° |
C8 | N1 | C9 | H15 | 180.0° | 179.9° |
C8 | N1 | C9 | O11 | 0.6° | 0.0° |
C8 | N1 | C9 | C10 | 177.1° | 180.0° |
N1 | C8 | H3 | H4 | 117.5° | 120.0° |
N1 | C9 | O11 | C10 | 176.4° | 180.0° |
N1 | C9 | C10 | N12 | 21.2° | 180.0° |
N1 | C9 | C10 | O15 | 148.8° | 0.3° |
C9 | N1 | C8 | H3 | 45.3° | 59.9° |
C9 | N1 | C8 | H4 | 163.7° | 60.0° |
O11 | C9 | C10 | N12 | 162.3° | 0.1° |
O11 | C9 | C10 | O15 | 27.7° | 179.7° |
O11 | C9 | N1 | H15 | 179.4° | 180.0° |
C9 | C10 | N12 | O15 | 171.6° | 179.7° |
C9 | C10 | N12 | C13 | 176.3° | 180.0° |
C9 | C10 | O15 | N14 | 175.3° | 180.0° |
C10 | C9 | N1 | H15 | 2.9° | 0.1° |
N12 | C10 | O15 | N14 | 3.5° | 0.4° |
C10 | N12 | C13 | N14 | 4.1° | 0.2° |
C10 | N12 | C13 | C16 | 176.9° | 179.8° |
O15 | C10 | N12 | C13 | 4.6° | 0.4° |
C10 | O15 | N14 | C13 | 0.9° | 0.2° |
N12 | C13 | N14 | O15 | 2.0° | 0.0° |
N12 | C13 | C16 | C18 | 62.3° | 60.1° |
N12 | C13 | N14 | C16 | 178.9° | 180.0° |
N12 | C13 | C16 | C17 | 57.5° | 180.0° |
N12 | C13 | C16 | C19 | 177.5° | 59.9° |
O15 | N14 | C13 | C16 | 179.0° | 180.0° |
C18 | C16 | C13 | N14 | 116.4° | 120.0° |
C18 | C16 | C13 | C17 | 119.8° | 119.9° |
C18 | C16 | C13 | C19 | 120.2° | 120.0° |
C18 | C16 | C17 | C19 | 115.8° | 120.0° |
C18 | C16 | C19 | H5 | 180.0° | 180.0° |
C18 | C16 | C19 | H6 | 60.0° | 60.0° |
C18 | C16 | C19 | H7 | 60.0° | 60.0° |
C18 | C16 | C17 | H17 | 180.0° | 60.0° |
C18 | C16 | C17 | H18 | 60.0° | 60.1° |
C18 | C16 | C17 | H19 | 60.0° | 180.0° |
C16 | C18 | H20 | H21 | 120.0° | 119.9° |
C16 | C18 | H20 | H22 | 120.0° | 120.1° |
C16 | C18 | H21 | H22 | 120.0° | 120.0° |
N14 | C13 | C16 | C17 | 123.8° | 0.0° |
N14 | C13 | C16 | C19 | 3.8° | 120.0° |
C13 | C16 | C17 | C19 | 122.9° | 120.0° |
C13 | C16 | C19 | H5 | 58.0° | 60.0° |
C13 | C16 | C19 | H6 | 178.0° | 180.0° |
C13 | C16 | C19 | H7 | 62.0° | 60.0° |
C13 | C16 | C17 | H17 | 58.7° | 59.9° |
C13 | C16 | C17 | H18 | 61.4° | 180.0° |
C13 | C16 | C17 | H19 | 178.7° | 60.1° |
C13 | C16 | C18 | H20 | 180.0° | 60.1° |
C13 | C16 | C18 | H21 | 60.0° | 180.0° |
C13 | C16 | C18 | H22 | 60.0° | 60.0° |
C17 | C16 | C19 | H5 | 63.9° | 60.0° |
C17 | C16 | C19 | H6 | 56.1° | 60.0° |
C17 | C16 | C19 | H7 | 176.1° | 180.0° |
C16 | C17 | H17 | H18 | 120.0° | 120.1° |
C16 | C17 | H17 | H19 | 120.0° | 120.0° |
C16 | C17 | H18 | H19 | 120.0° | 120.0° |
C17 | C16 | C18 | H20 | 58.6° | 180.0° |
C17 | C16 | C18 | H21 | 61.4° | 60.1° |
C17 | C16 | C18 | H22 | 178.7° | 60.0° |
C16 | C19 | H5 | H6 | 120.0° | 120.0° |
C16 | C19 | H5 | H7 | 120.0° | 120.0° |
C16 | C19 | H6 | H7 | 120.0° | 120.0° |
C19 | C16 | C17 | H17 | 64.2° | 179.9° |
C19 | C16 | C17 | H18 | 175.7° | 60.0° |
C19 | C16 | C17 | H19 | 55.8° | 60.0° |
C19 | C16 | C18 | H20 | 57.0° | 59.9° |
C19 | C16 | C18 | H21 | 177.0° | 60.0° |
C19 | C16 | C18 | H22 | 63.0° | 180.0° |
H1 | C2 | C7 | H2 | 0.0° | 0.0° |
H3 | C8 | N1 | H15 | 134.7° | 120.0° |
H4 | C8 | N1 | H15 | 16.3° | 120.1° |
H5 | C19 | H6 | H7 | 120.0° | 120.1° |
H8 | C22 | C23 | H23 | 0.3° | 0.0° |
H12 | C35 | H13 | H14 | 120.0° | 120.0° |
H17 | C17 | H18 | H19 | 120.0° | 119.9° |
H20 | C18 | H21 | H22 | 120.0° | 120.0° |